# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound10
_database_code_depnum_ccdc_archive 'CCDC 1429505'
_audit_update_record             
;
2015-10-05 deposited with the CCDC.
2016-03-04 downloaded from the CCDC.
;

_audit_creation_date             2015-09-04T17:46:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'Compound compound10'
_chemical_formula_moiety         'C19 H37 Cl2 N1 Ru1 Si1'
_chemical_formula_sum            'C19 H37 Cl2 N Ru Si'
_chemical_formula_weight         479.56
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2564(5)
_cell_length_b                   11.7148(10)
_cell_length_c                   13.8168(14)
_cell_angle_alpha                78.098(8)
_cell_angle_beta                 82.292(5)
_cell_angle_gamma                85.667(6)
_cell_volume                     1137.50(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    243
_cell_measurement_theta_min      3.45
_cell_measurement_theta_max      16.54
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.4
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             500
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 2 12 0.138
0 -6 1 0.066
0 5 -1 0.074
6 -17 -18 0.077
2 -12 -3 0.066
-1 3 -1 0.091
8 -7 13 0.111
-3 -4 -8 0.115

_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_T_max  0.864

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_ub_11      0.01
_diffrn_orient_matrix_ub_12      0
_diffrn_orient_matrix_ub_13      0
_diffrn_orient_matrix_ub_21      0
_diffrn_orient_matrix_ub_22      0.01
_diffrn_orient_matrix_ub_23      0
_diffrn_orient_matrix_ub_31      0
_diffrn_orient_matrix_ub_32      0
_diffrn_orient_matrix_ub_33      0.01
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_unetI/netI     0.1534
_diffrn_reflns_number            9855
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             5217
_reflns_number_gt                3275
_reflns_threshold_expression     >2σ(I)
_diffrn_reflns_reduction_process 
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0482P)²+2.5571P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5217
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.098
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1253
_refine_ls_wR_factor_gt          0.1049
_refine_ls_goodness_of_fit_ref   0.755
_refine_ls_restrained_S_all      0.755
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.12

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.34753(5) 0.75574(3) 0.54125(3) 0.02338(13) Uani 1 1 d . . .
Cl1 Cl 0.61601(15) 0.68031(11) 0.44488(9) 0.0336(3) Uani 1 1 d . . .
Cl2 Cl 0.55732(16) 0.79706(11) 0.64973(10) 0.0353(3) Uani 1 1 d . . .
N1 N 0.3783(5) 0.5860(3) 0.6321(3) 0.0272(9) Uani 1 1 d . . .
H1A H 0.3554 0.5339 0.5961 0.033 Uiso 1 1 calc R . .
H1B H 0.4988 0.5742 0.6423 0.033 Uiso 1 1 calc R . .
Si1 Si 0.32552(19) 0.28273(12) 0.98286(10) 0.0311(3) Uani 1 1 d . . .
C1 C 0.1572(7) 0.9009(4) 0.5783(4) 0.0326(11) Uani 1 1 d . . .
C2 C 0.0572(6) 0.7989(4) 0.5917(4) 0.0304(11) Uani 1 1 d . . .
H2 H -0.0153 0.773 0.652 0.037 Uiso 1 1 calc R . .
C3 C 0.0664(6) 0.7352(4) 0.5136(4) 0.0271(10) Uani 1 1 d . . .
H3 H 0.0007 0.6676 0.5245 0.032 Uiso 1 1 calc R . .
C4 C 0.1715(6) 0.7712(4) 0.4207(4) 0.0295(11) Uani 1 1 d . . .
C5 C 0.2717(6) 0.8749(4) 0.4093(4) 0.0319(11) Uani 1 1 d . . .
H5 H 0.3453 0.9008 0.3494 0.038 Uiso 1 1 calc R . .
C6 C 0.2625(7) 0.9383(4) 0.4851(4) 0.0332(12) Uani 1 1 d . . .
H6 H 0.327 1.0064 0.474 0.04 Uiso 1 1 calc R . .
C7 C 0.1565(8) 0.9636(5) 0.6621(5) 0.0520(16) Uani 1 1 d . . .
H7A H 0.2316 1.0303 0.6403 0.078 Uiso 1 1 calc R . .
H7B H 0.2063 0.912 0.7169 0.078 Uiso 1 1 calc R . .
H7C H 0.0312 0.9888 0.683 0.078 Uiso 1 1 calc R . .
C8 C 0.1908(7) 0.7049(4) 0.3372(4) 0.0351(12) Uani 1 1 d . . .
H8 H 0.3207 0.707 0.3065 0.042 Uiso 1 1 calc R . .
C9 C 0.0687(8) 0.7664(6) 0.2585(4) 0.0467(14) Uani 1 1 d . . .
H9A H 0.0809 0.7247 0.2048 0.07 Uiso 1 1 calc R . .
H9B H 0.1072 0.8447 0.2333 0.07 Uiso 1 1 calc R . .
H9C H -0.0589 0.7685 0.2877 0.07 Uiso 1 1 calc R . .
C10 C 0.1425(7) 0.5767(5) 0.3717(5) 0.0461(15) Uani 1 1 d . . .
H10A H 0.1573 0.5393 0.3153 0.069 Uiso 1 1 calc R . .
H10B H 0.0159 0.5724 0.4025 0.069 Uiso 1 1 calc R . .
H10C H 0.2241 0.5379 0.4188 0.069 Uiso 1 1 calc R . .
C11 C 0.2657(7) 0.5564(4) 0.7301(4) 0.0317(11) Uani 1 1 d . . .
H11A H 0.1369 0.5512 0.7203 0.038 Uiso 1 1 calc R . .
H11B H 0.2709 0.6185 0.7663 0.038 Uiso 1 1 calc R . .
C12 C 0.3320(7) 0.4417(4) 0.7922(4) 0.0299(11) Uani 1 1 d . . .
H12A H 0.4633 0.4453 0.7976 0.036 Uiso 1 1 calc R . .
H12B H 0.3193 0.3792 0.7575 0.036 Uiso 1 1 calc R . .
C13 C 0.2279(7) 0.4117(4) 0.8966(4) 0.0335(11) Uani 1 1 d . . .
H13A H 0.1004 0.3972 0.8907 0.04 Uiso 1 1 calc R . .
H13B H 0.2243 0.4795 0.9271 0.04 Uiso 1 1 calc R . .
C14 C 0.2904(9) 0.1413(5) 0.9458(4) 0.0474(14) Uani 1 1 d . . .
H14A H 0.3187 0.078 1 0.057 Uiso 1 1 calc R . .
H14B H 0.1596 0.1387 0.9389 0.057 Uiso 1 1 calc R . .
C15 C 0.4029(10) 0.1179(5) 0.8513(5) 0.0596(17) Uani 1 1 d . . .
H15A H 0.3725 0.044 0.8396 0.089 Uiso 1 1 calc R . .
H15B H 0.5331 0.1164 0.8577 0.089 Uiso 1 1 calc R . .
H15C H 0.3745 0.1786 0.7963 0.089 Uiso 1 1 calc R . .
C16 C 0.5787(7) 0.3029(5) 0.9797(4) 0.0422(13) Uani 1 1 d . . .
H16A H 0.6383 0.3044 0.9123 0.051 Uiso 1 1 calc R . .
H16B H 0.5931 0.3784 0.9955 0.051 Uiso 1 1 calc R . .
C17 C 0.6810(10) 0.2098(7) 1.0506(6) 0.071(2) Uani 1 1 d . . .
H17A H 0.8095 0.2277 1.0443 0.106 Uiso 1 1 calc R . .
H17B H 0.6725 0.1348 1.0341 0.106 Uiso 1 1 calc R . .
H17C H 0.6253 0.2083 1.1179 0.106 Uiso 1 1 calc R . .
C18 C 0.2104(7) 0.2791(5) 1.1121(4) 0.0387(12) Uani 1 1 d . . .
H18A H 0.078 0.271 1.1133 0.046 Uiso 1 1 calc R . .
H18B H 0.2585 0.2106 1.1555 0.046 Uiso 1 1 calc R . .
C19 C 0.2378(8) 0.3870(5) 1.1538(4) 0.0431(13) Uani 1 1 d . . .
H19A H 0.1749 0.3787 1.2204 0.065 Uiso 1 1 calc R . .
H19B H 0.1874 0.4553 1.1126 0.065 Uiso 1 1 calc R . .
H19C H 0.3683 0.3948 1.1547 0.065 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.135(4) . ?
Ru1 C5 2.163(5) . ?
Ru1 C3 2.165(4) . ?
Ru1 C2 2.184(4) . ?
Ru1 C6 2.192(5) . ?
Ru1 C4 2.203(5) . ?
Ru1 C1 2.208(5) . ?
Ru1 Cl2 2.4126(12) . ?
Ru1 Cl1 2.4246(12) . ?
N1 C11 1.475(6) . ?
Si1 C18 1.861(5) . ?
Si1 C16 1.864(6) . ?
Si1 C14 1.877(6) . ?
Si1 C13 1.878(5) . ?
C1 C2 1.412(7) . ?
C1 C6 1.411(7) . ?
C1 C7 1.492(7) . ?
C2 C3 1.425(7) . ?
C3 C4 1.404(7) . ?
C4 C5 1.432(7) . ?
C4 C8 1.504(7) . ?
C5 C6 1.396(7) . ?
C8 C10 1.531(8) . ?
C8 C9 1.526(7) . ?
C11 C12 1.520(6) . ?
C12 C13 1.521(7) . ?
C14 C15 1.509(8) . ?
C16 C17 1.526(8) . ?
C18 C19 1.529(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 C5 153.10(18) . . ?
N1 Ru1 C3 95.14(16) . . ?
C5 Ru1 C3 67.58(18) . . ?
N1 Ru1 C2 99.43(16) . . ?
C5 Ru1 C2 79.94(18) . . ?
C3 Ru1 C2 38.26(18) . . ?
N1 Ru1 C6 163.74(18) . . ?
C5 Ru1 C6 37.40(19) . . ?
C3 Ru1 C6 79.87(17) . . ?
C2 Ru1 C6 67.09(19) . . ?
N1 Ru1 C4 116.21(17) . . ?
C5 Ru1 C4 38.29(18) . . ?
C3 Ru1 C4 37.48(18) . . ?
C2 Ru1 C4 68.70(18) . . ?
C6 Ru1 C4 68.62(18) . . ?
N1 Ru1 C1 126.40(18) . . ?
C5 Ru1 C1 67.98(19) . . ?
C3 Ru1 C1 68.58(18) . . ?
C2 Ru1 C1 37.49(18) . . ?
C6 Ru1 C1 37.40(19) . . ?
C4 Ru1 C1 81.83(18) . . ?
N1 Ru1 Cl2 80.51(11) . . ?
C5 Ru1 Cl2 124.94(13) . . ?
C3 Ru1 Cl2 149.45(13) . . ?
C2 Ru1 Cl2 112.22(14) . . ?
C6 Ru1 Cl2 95.87(13) . . ?
C4 Ru1 Cl2 163.19(14) . . ?
C1 Ru1 Cl2 89.60(13) . . ?
N1 Ru1 Cl1 80.89(11) . . ?
C5 Ru1 Cl1 90.71(14) . . ?
C3 Ru1 Cl1 121.60(13) . . ?
C2 Ru1 Cl1 159.85(14) . . ?
C6 Ru1 Cl1 114.95(15) . . ?
C4 Ru1 Cl1 92.91(12) . . ?
C1 Ru1 Cl1 151.68(15) . . ?
Cl2 Ru1 Cl1 87.79(5) . . ?
C11 N1 Ru1 120.2(3) . . ?
C18 Si1 C16 108.7(3) . . ?
C18 Si1 C14 109.0(3) . . ?
C16 Si1 C14 110.2(3) . . ?
C18 Si1 C13 109.4(2) . . ?
C16 Si1 C13 107.6(2) . . ?
C14 Si1 C13 111.9(3) . . ?
C2 C1 C6 117.9(4) . . ?
C2 C1 C7 120.5(5) . . ?
C6 C1 C7 121.5(5) . . ?
C2 C1 Ru1 70.3(3) . . ?
C6 C1 Ru1 70.7(3) . . ?
C7 C1 Ru1 128.2(3) . . ?
C1 C2 C3 120.6(5) . . ?
C1 C2 Ru1 72.2(3) . . ?
C3 C2 Ru1 70.1(3) . . ?
C4 C3 C2 122.1(4) . . ?
C4 C3 Ru1 72.7(3) . . ?
C2 C3 Ru1 71.6(3) . . ?
C3 C4 C5 116.1(4) . . ?
C3 C4 C8 124.0(5) . . ?
C5 C4 C8 119.8(5) . . ?
C3 C4 Ru1 69.8(3) . . ?
C5 C4 Ru1 69.4(3) . . ?
C8 C4 Ru1 128.6(3) . . ?
C6 C5 C4 122.2(5) . . ?
C6 C5 Ru1 72.4(3) . . ?
C4 C5 Ru1 72.4(3) . . ?
C5 C6 C1 121.1(4) . . ?
C5 C6 Ru1 70.2(3) . . ?
C1 C6 Ru1 71.9(3) . . ?
C4 C8 C10 113.5(5) . . ?
C4 C8 C9 109.1(4) . . ?
C10 C8 C9 110.2(4) . . ?
N1 C11 C12 112.6(4) . . ?
C11 C12 C13 114.4(4) . . ?
C12 C13 Si1 116.2(3) . . ?
C15 C14 Si1 116.9(4) . . ?
C17 C16 Si1 115.4(4) . . ?
C19 C18 Si1 114.3(4) . . ?

# END of CIF

